3-[[4-chloro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

C18H25ClN6O3S — CID 147109405

IUPAC3-[[4-chloro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILESCC1(C)CC(Nc2nc(Cl)nc(Nc3cccc(S(=O)(=O)O)c3)n2)CC(C)(C)N1
InChIInChI=1S/C18H25ClN6O3S/c1-17(2)9-12(10-18(3,4)25-17)21-16-23-14(19)22-15(24-16)20-11-6-5-7-13(8-11)29(26,27)28/h5-8,12,25H,9-10H2,1-4H3,(H,26,27,28)(H2,20,21,22,23,24)
InChIKeyBMFATYQLPBBUTC-UHFFFAOYSA-N
MW440.96 g/mol
LogP3.24
Rot. Bonds5

About 3-[[4-chloro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

3-[[4-chloro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (PubChem CID 147109405) has the molecular formula C18H25ClN6O3S and a molecular weight of 440.96 g/mol. Its IUPAC name is 3-[[4-chloro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[4-chloro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
PubChem CID147109405
Molecular FormulaC18H25ClN6O3S
Molecular Weight440.96 g/mol
Exact Mass440.14
IUPAC Name3-[[4-chloro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILESCC1(C)CC(Nc2nc(Cl)nc(Nc3cccc(S(=O)(=O)O)c3)n2)CC(C)(C)N1
InChIInChI=1S/C18H25ClN6O3S/c1-17(2)9-12(10-18(3,4)25-17)21-16-23-14(19)22-15(24-16)20-11-6-5-7-13(8-11)29(26,27)28/h5-8,12,25H,9-10H2,1-4H3,(H,26,27,28)(H2,20,21,22,23,24)
InChIKeyBMFATYQLPBBUTC-UHFFFAOYSA-N
XLogP3.24
TPSA129.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.96
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[[4-amino-6-[[3-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 90225282
5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 6441579
4-N-phenyl-2-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine
CID 118250454
4-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 59346269
3-[[4-amino-6-[[2-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 90225262
3-[[4-(dimethylamino)-6-[[3-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 90225275
4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 155077928
6-[[4-[(6-carboxynaphthalen-2-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-2-carboxylic acid
CID 58716243
3-[[4,6-bis(4-methylsulfonylbutyl)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 157285281
4-chloro-6-methoxy-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,5-triazin-2-amine
CID 139072887
4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 137253692
3-[[4-(5-chloro-2-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 57035254

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The IUPAC name of 3-[[4-chloro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (CID 147109405) is 3-[[4-chloro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.
What is the SMILES notation for 3-[[4-chloro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The canonical SMILES for 3-[[4-chloro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is CC1(C)CC(Nc2nc(Cl)nc(Nc3cccc(S(=O)(=O)O)c3)n2)CC(C)(C)N1.
What is the InChIKey of 3-[[4-chloro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The InChIKey is BMFATYQLPBBUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN6O3S/c1-17(2)9-12(10-18(3,4)25-17)21-16-23-14(19)22-15(24-16)20-11-6-5-7-13(8-11)29(26,27)28/h5-8,12,25H,9-10H2,1-4H3,(H,26,27,28)(H2,20,21,22,23,24).
What are the key properties of 3-[[4-chloro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
3-[[4-chloro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid has a molecular weight of 440.96 g/mol, XLogP of 3.24, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 147109405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).